GENERAL INFO

Title: 000202678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -839.790836112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1597 0.1087 0.0808 0.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5943 -78.2632 -81.9686 1.3662 0.4978 -0.4085

JOB |

Energies

Energy Value Units
SCF Done: -839.790864118 Eh
Zero-point correction 0.183128 Eh
Thermal correction to Energy 0.194554 Eh
Thermal correction to Enthalpy 0.195498 Eh
Thermal correction to Gibbs Free Energy 0.143426 Eh
Sum of electronic and zero-point Energies -839.607736 Eh
Sum of electronic and thermal Energies -839.596310 Eh
Sum of electronic and thermal Enthalpies -839.595366 Eh
Sum of electronic and thermal Free Energies -839.647439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1669 0.1076 0.0665 0.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7417 -78.1431 -81.8242 2.4906 0.8597 -0.6730

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